CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112282_p0 (13450)

Formula C₁₅H₁₇N₅O₂S

MW 331.39

InChIKey YWUKVBDMUJGUHY-BZRZKOEUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 42

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.34

logP 3.0775

PSA 143.86

MR 89.0995

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.93686

PM7_Total_Energy_ev -3770.11258

PM7_Electronic_Energy_ev -27869.22958

PM7_Dipole_Debye 4.0368

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.221

PM7_LUMO_Energy_ev -0.569

PM7_COSMO_Area_square_ang 333.83

PM7_COSMO_Volue_cubic_ang 372.82

PM7_Electron_Affinity_ev 0.569

PM7_Ionization_Energy_ev 8.221

PM7_Energy_Gap_ev 7.652

PM7_Global_Hardness_ev 3.826

PM7_Global_Softness_ev 0.26136957658128596

PM7_Chemical_Potential_ev -4.395

PM7_Electronigativity_ev 4.395

PM7_Back_Donation_Energy_ev -0.9565

PM7_Electrophilicity_ev 2.524310637741767

OPENEYE_Name ~{N}-[(2-guanidino-4,5-dihydro-[1]benzoxepino[5,4-d]thiazol-7-yl)methyl]acetamide

SMILES c1cc-2c(c(c1)CNC(=O)C)OCCc3c2nc(s3)N=C(N)N

Canonical_SMILES CC(=O)NCc1cccc2c1OCCc1c2nc(s1)N=C(N)N

InChI 1/C15H17N5O2S/c1-8(21)18-7-9-3-2-4-10-12-11(5-6-22-13(9)10)23-15(19-12)20-14(16)17/h2-4H,5-7H2,1H3,(H,18,21)(H4,16,17,19,20)/f/h18H,16-17H2

InChI_3D 1S/C15H17N5O2S/c1-8(21)18-7-9-3-2-4-10-12-11(5-6-22-13(9)10)23-15(19-12)20-14(16)17/h2-4H,5-7H2,1H3,(H,18,21)(H4,16,17,19,20)

AuxInfo 1/1/N:14,1,3,2,12,13,15,10,5,4,8,7,6,11,9,18,19,20,16,17,21,22,23/E:(16,17)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;d7;;;;s8;s12;s10;s5;s7d9;s9d11;s11;s11;s10s15;d10;s6s13;s8s9;s1;s2;s3;s12;s12;s13;s13;s14;s14;s14;s15;s15;s18;s18;s19;s19;s20;/rC:;-.5,.866,0;1,0,0;0,1.7321,0;1.5,.866,0;1,1.7321,0;-.6235,2.5139,0;-.401,3.4888,0;-2.0125,3.3438,0;4,1.732,0;-3.6676,2.8332,0;.5,3.9227,0;1.401,3.4888,0;5,1.732,0;2.5,.866,0;-1.6195,2.4242,0;-2.9874,3.5663,0;-4.6425,3.0558,0;-3.3728,1.8777,0;3.5,.866,0;3.5,2.5981,0;1.6235,2.5139,0;-1.2594,4.0017,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;.1883,4.3136,0;.8117,4.3136,0;1.5122,3.9763,0;1.901,3.4888,0;5,2.232,0;5,1.232,0;5.5,1.732,0;2.5,1.366,0;2.5,.366,0;-4.7899,3.5335,0;-4.9826,2.6892,0;-3.7129,1.5111,0;-2.8854,1.7664,0;3.75,.433,0;

Duplicates CHEMBL112282_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112282_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112282_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112282_p0.sdf

Formula	C₁₅H₁₇N₅O₂S
MW	331.39
InChIKey	YWUKVBDMUJGUHY-BZRZKOEUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	42
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.34
logP	3.0775
PSA	143.86
MR	89.0995
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.93686
PM7_Total_Energy_ev	-3770.11258
PM7_Electronic_Energy_ev	-27869.22958
PM7_Dipole_Debye	4.0368
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.221
PM7_LUMO_Energy_ev	-0.569
PM7_COSMO_Area_square_ang	333.83
PM7_COSMO_Volue_cubic_ang	372.82
PM7_Electron_Affinity_ev	0.569
PM7_Ionization_Energy_ev	8.221
PM7_Energy_Gap_ev	7.652
PM7_Global_Hardness_ev	3.826
PM7_Global_Softness_ev	0.26136957658128596
PM7_Chemical_Potential_ev	-4.395
PM7_Electronigativity_ev	4.395
PM7_Back_Donation_Energy_ev	-0.9565
PM7_Electrophilicity_ev	2.524310637741767
OPENEYE_Name	~{N}-[(2-guanidino-4,5-dihydro-[1]benzoxepino[5,4-d]thiazol-7-yl)methyl]acetamide
SMILES	c1cc-2c(c(c1)CNC(=O)C)OCCc3c2nc(s3)N=C(N)N
Canonical_SMILES	CC(=O)NCc1cccc2c1OCCc1c2nc(s1)N=C(N)N
InChI	1/C15H17N5O2S/c1-8(21)18-7-9-3-2-4-10-12-11(5-6-22-13(9)10)23-15(19-12)20-14(16)17/h2-4H,5-7H2,1H3,(H,18,21)(H4,16,17,19,20)/f/h18H,16-17H2
InChI_3D	1S/C15H17N5O2S/c1-8(21)18-7-9-3-2-4-10-12-11(5-6-22-13(9)10)23-15(19-12)20-14(16)17/h2-4H,5-7H2,1H3,(H,18,21)(H4,16,17,19,20)
AuxInfo	1/1/N:14,1,3,2,12,13,15,10,5,4,8,7,6,11,9,18,19,20,16,17,21,22,23/E:(16,17)/F:m/E:m/rA:40nCCCCCCCCCCCCCCCNNNNNOOSHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;d7;;;;s8;s12;s10;s5;s7d9;s9d11;s11;s11;s10s15;d10;s6s13;s8s9;s1;s2;s3;s12;s12;s13;s13;s14;s14;s14;s15;s15;s18;s18;s19;s19;s20;/rC:;-.5,.866,0;1,0,0;0,1.7321,0;1.5,.866,0;1,1.7321,0;-.6235,2.5139,0;-.401,3.4888,0;-2.0125,3.3438,0;4,1.732,0;-3.6676,2.8332,0;.5,3.9227,0;1.401,3.4888,0;5,1.732,0;2.5,.866,0;-1.6195,2.4242,0;-2.9874,3.5663,0;-4.6425,3.0558,0;-3.3728,1.8777,0;3.5,.866,0;3.5,2.5981,0;1.6235,2.5139,0;-1.2594,4.0017,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;.1883,4.3136,0;.8117,4.3136,0;1.5122,3.9763,0;1.901,3.4888,0;5,2.232,0;5,1.232,0;5.5,1.732,0;2.5,1.366,0;2.5,.366,0;-4.7899,3.5335,0;-4.9826,2.6892,0;-3.7129,1.5111,0;-2.8854,1.7664,0;3.75,.433,0;
Duplicates	CHEMBL112282_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112282_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112282_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112282_p0.sdf